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BDBM50437236

E3L056144
Internal ID: BDB056144
Activity data available Local docking-ready structure
Dock with P51948
Structure
/e3_file/ligand_db/generated/BDB056144/BDB056144.sdf
Basic Properties
Compound ID
E3L056144
Internal ID
BDB056144
Molecular formula
C28H34N8O
Molecular weight
498.635000
Exact mass
498.285558
XLogP
5.0029
TPSA
126.8000
HBA / HBD
8 / 4
Rotatable bonds
7
Heavy atoms / rings
37 / 6
Activity summary
IC50 unknown 306.00000000 nM
1 activity record(s) imported
InChIKey
UVKLAINVJNUJNX-UHFFFAOYSA-N
SMILES
NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1
Aliases
BDBM50437236 (preferred) N2-(4-amino-cyclohexyl)-9-cyclopentyl-N6-[6-(2-hydroxy-phenyl)-pyridin-3-ylmethyl]-9H-purine-2,6-diamine (source_name) BDBM50437236 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P51948 MNAT1;CAP35;MAT1;RNF66
CDK-activating kinase assembly factor MAT1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50437236 medium
; target=Cyclin-H
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50437236 Open - 10.1021/jm4006884 PMID: 23829517
PubChem CID136219283 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4O)nc3)c3ncn(C4CCCC4)c3n2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056144/BDB056144.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056144/BDB056144.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056144/BDB056144.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056144/BDB056144.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056144/BDB056144.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Cyclin-H
P51948
E3 ligase component 		BindingDB:BDBM50437236 IC50 306 nM Moderate DOI: 10.1021/jm4006884
PMID: 23829517 		1